butyl 1-bicyclo[2.2.1]hept-2-enylmethanesulfonate

C12H20O3S — CID 141400958

IUPACbutyl 1-bicyclo[2.2.1]hept-2-enylmethanesulfonate
SMILESCCCCOS(=O)(=O)CC12C=CC(CC1)C2
InChIInChI=1S/C12H20O3S/c1-2-3-8-15-16(13,14)10-12-6-4-11(9-12)5-7-12/h4,6,11H,2-3,5,7-10H2,1H3
InChIKeyUTOXAGCVVXRZLV-UHFFFAOYSA-N
MW244.36 g/mol
LogP2.49
Rot. Bonds6

About butyl 1-bicyclo[2.2.1]hept-2-enylmethanesulfonate

butyl 1-bicyclo[2.2.1]hept-2-enylmethanesulfonate (PubChem CID 141400958) has the molecular formula C12H20O3S and a molecular weight of 244.36 g/mol. Its IUPAC name is butyl 1-bicyclo[2.2.1]hept-2-enylmethanesulfonate.

Molecular Properties

Compound Namebutyl 1-bicyclo[2.2.1]hept-2-enylmethanesulfonate
PubChem CID141400958
Molecular FormulaC12H20O3S
Molecular Weight244.36 g/mol
Exact Mass244.11
IUPAC Namebutyl 1-bicyclo[2.2.1]hept-2-enylmethanesulfonate
SMILESCCCCOS(=O)(=O)CC12C=CC(CC1)C2
InChIInChI=1S/C12H20O3S/c1-2-3-8-15-16(13,14)10-12-6-4-11(9-12)5-7-12/h4,6,11H,2-3,5,7-10H2,1H3
InChIKeyUTOXAGCVVXRZLV-UHFFFAOYSA-N
XLogP2.49
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.36
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl 1-bicyclo[2.2.1]hept-2-enylmethanesulfonate?
The IUPAC name of butyl 1-bicyclo[2.2.1]hept-2-enylmethanesulfonate (CID 141400958) is butyl 1-bicyclo[2.2.1]hept-2-enylmethanesulfonate.
What is the SMILES notation for butyl 1-bicyclo[2.2.1]hept-2-enylmethanesulfonate?
The canonical SMILES for butyl 1-bicyclo[2.2.1]hept-2-enylmethanesulfonate is CCCCOS(=O)(=O)CC12C=CC(CC1)C2.
What is the InChIKey of butyl 1-bicyclo[2.2.1]hept-2-enylmethanesulfonate?
The InChIKey is UTOXAGCVVXRZLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3S/c1-2-3-8-15-16(13,14)10-12-6-4-11(9-12)5-7-12/h4,6,11H,2-3,5,7-10H2,1H3.
What are the key properties of butyl 1-bicyclo[2.2.1]hept-2-enylmethanesulfonate?
butyl 1-bicyclo[2.2.1]hept-2-enylmethanesulfonate has a molecular weight of 244.36 g/mol, XLogP of 2.49, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 1-bicyclo[2.2.1]hept-2-enylmethanesulfonate is sourced from PubChem (CID 141400958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).